============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 -6.016 24.396 98.919 -99.200 -91.000 PHE 25 1.000 -13.666 29.929 104.852 -99.200 -91.000 PHE 30 1.000 -14.631 26.983 110.437 -99.200 -91.000 PHE 44 1.000 0.631 23.034 92.982 -99.200 -91.000 HIS 48 0.900 -6.170 21.747 92.558 -99.200 -91.000 TYR 49 0.840 -7.948 22.312 88.293 -99.200 -91.000 PHE 57 1.000 -14.864 19.287 82.580 -99.200 -91.000 PHE 58 1.000 -5.900 18.281 82.763 -99.200 -91.000 TYR 64 0.840 -10.592 30.235 86.261 -99.200 -91.000 TRP 75 1.040 -9.439 29.255 106.109 -99.200 -91.000 TRP6 75 1.020 -9.451 30.966 107.749 -99.200 -91.000 PHE 105 1.000 -18.632 38.980 97.605 -99.200 -91.000 HIS 115 0.900 -11.020 23.611 95.589 -99.200 -91.000 TRP 130 1.040 -3.086 23.397 96.160 -99.200 -91.000 TRP6 130 1.020 -2.982 25.333 94.792 -99.200 -91.000 PHE 131 1.000 -0.918 25.859 102.329 -99.200 -91.000 TRP 138 1.040 -2.523 30.081 114.590 -99.200 -91.000 TRP6 138 1.020 -4.123 31.629 115.406 -99.200 -91.000 HIS 143 0.900 -10.147 25.587 121.538 -99.200 -91.000 TRP 145 1.040 -14.451 32.585 126.354 -99.200 -91.000 TRP6 145 1.020 -16.145 32.186 127.951 -99.200 -91.000 TYR 147 0.840 -14.049 24.415 118.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8wA1 MET 1 HA -0.04 0.01 0.10 -0.75 4.52 3.84 1u8wA1 MET 1 HB2 -0.06 0.02 0.03 -0.04 2.15 2.09 1u8wA1 MET 1 HB3 -0.03 -0.04 -0.04 -0.04 2.03 1.88 1u8wA1 MET 1 HG2 -0.03 -0.02 0.02 -0.04 2.63 2.56 1u8wA1 MET 1 HG3 -0.06 0.02 0.05 -0.04 2.56 2.53 1u8wA1 MET 1 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.98 1u8wA1 GLU 2 H 0.03 0.15 0.03 -0.55 8.60 8.27 1u8wA1 GLU 2 HA 0.01 0.05 0.51 -0.75 4.29 4.11 1u8wA1 GLU 2 HB2 0.03 0.00 0.17 -0.04 2.09 2.25 1u8wA1 GLU 2 HB3 0.04 0.13 0.23 -0.04 1.99 2.35 1u8wA1 GLU 2 HG2 0.01 0.03 -0.14 -0.04 2.34 2.21 1u8wA1 GLU 2 HG3 0.02 0.03 0.12 -0.04 2.34 2.47 1u8wA1 GLN 3 H 0.01 0.13 0.23 -0.55 8.47 8.30 1u8wA1 GLN 3 HA 0.01 0.39 1.18 -0.75 4.36 5.18 1u8wA1 GLN 3 HB2 0.01 -0.07 0.03 -0.04 2.15 2.08 1u8wA1 GLN 3 HB3 -0.00 0.03 -0.06 -0.04 2.02 1.95 1u8wA1 GLN 3 HG2 -0.01 0.03 -0.20 -0.04 2.40 2.17 1u8wA1 GLN 3 HG3 -0.01 0.10 -0.30 -0.04 2.39 2.14 1u8wA1 GLN 3 HE21 -0.04 0.00 -0.09 -0.04 6.97 6.80 1u8wA1 GLN 3 HE22 -0.05 0.02 -0.11 -0.04 7.69 7.52 1u8wA1 THR 4 H 0.02 0.77 0.36 -0.55 8.28 8.88 1u8wA1 THR 4 HA 0.06 0.12 0.95 -0.75 4.39 4.76 1u8wA1 THR 4 HB -0.01 -0.13 -0.25 -0.04 4.32 3.89 1u8wA1 THR 4 HG23 -0.05 0.08 -0.26 -0.04 1.22 0.95 1u8wA1 PHE 5 H 0.16 0.04 0.22 -0.55 8.34 8.21 1u8wA1 PHE 5 HA -0.01 0.37 1.06 -0.75 4.62 5.29 1u8wA1 PHE 5 HB2 0.06 0.04 -0.01 -0.04 3.15 3.20 1u8wA1 PHE 5 HB3 0.05 -0.14 0.14 -0.04 3.06 3.07 1u8wA1 PHE 5 HD2 0.12 0.01 -0.10 -0.04 7.28 7.27 1u8wA1 PHE 5 HE2 -0.44 -0.02 -0.14 -0.04 7.38 6.74 1u8wA1 PHE 5 HZ -1.95 -0.00 -0.11 -0.04 7.32 5.21 1u8wA1 ILE 6 H -0.47 0.59 0.24 -0.55 8.25 8.05 1u8wA1 ILE 6 HA -0.44 0.32 1.09 -0.75 4.18 4.39 1u8wA1 ILE 6 HB -0.12 -0.05 -0.03 -0.04 1.89 1.65 1u8wA1 ILE 6 HG12 -0.82 -0.00 -0.10 -0.04 1.49 0.52 1u8wA1 ILE 6 HG13 -0.22 0.11 0.04 -0.04 1.21 1.10 1u8wA1 ILE 6 HG23 -0.29 0.01 -0.23 -0.04 0.93 0.37 1u8wA1 ILE 6 HD13 -0.14 -0.01 -0.52 -0.04 0.88 0.16 1u8wA1 MET 7 H -0.35 0.57 0.27 -0.55 8.47 8.42 1u8wA1 MET 7 HA -0.39 0.40 1.18 -0.75 4.52 4.96 1u8wA1 MET 7 HB2 -0.90 -0.03 -0.16 -0.04 2.15 1.03 1u8wA1 MET 7 HB3 -0.25 -0.07 -0.00 -0.04 2.03 1.67 1u8wA1 MET 7 HG2 -0.20 0.07 -0.58 -0.04 2.63 1.88 1u8wA1 MET 7 HG3 -0.40 0.00 -0.24 -0.04 2.56 1.89 1u8wA1 MET 7 HE3 -0.05 -0.01 -0.25 -0.04 2.10 1.75 1u8wA1 ILE 8 H -0.13 0.70 0.34 -0.55 8.25 8.61 1u8wA1 ILE 8 HA -0.03 0.12 0.79 -0.75 4.18 4.30 1u8wA1 ILE 8 HB -0.04 -0.11 0.25 -0.04 1.89 1.95 1u8wA1 ILE 8 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 1u8wA1 ILE 8 HG13 -0.04 0.03 -0.04 -0.04 1.21 1.12 1u8wA1 ILE 8 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.74 1u8wA1 ILE 8 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1u8wA1 LYS 9 H 0.00 0.66 0.36 -0.55 8.42 8.89 1u8wA1 LYS 9 HA -0.07 0.16 0.42 -0.75 4.32 4.07 1u8wA1 LYS 9 HB2 0.07 -0.16 -0.10 -0.04 1.87 1.64 1u8wA1 LYS 9 HB3 -0.11 0.04 0.01 -0.04 1.79 1.69 1u8wA1 LYS 9 HG2 0.02 0.02 -0.21 -0.04 1.46 1.25 1u8wA1 LYS 9 HG3 0.05 0.06 -0.30 -0.04 1.46 1.23 1u8wA1 LYS 9 HD2 0.15 0.18 -0.43 -0.04 1.69 1.55 1u8wA1 LYS 9 HD3 0.19 -0.16 -0.40 -0.04 1.68 1.27 1u8wA1 LYS 9 HE2 0.10 -0.01 -0.12 -0.04 2.99 2.92 1u8wA1 LYS 9 HE3 0.13 0.01 -0.14 -0.04 2.99 2.95 1u8wA1 PRO 10 HA -0.02 0.34 0.35 -0.51 4.44 4.61 1u8wA1 PRO 10 HB2 0.01 -0.07 0.00 -0.04 2.28 2.17 1u8wA1 PRO 10 HB3 -0.01 0.05 -0.09 -0.04 2.02 1.93 1u8wA1 PRO 10 HG2 -0.32 0.24 0.04 -0.04 2.03 1.96 1u8wA1 PRO 10 HG3 -0.10 0.29 -0.04 -0.04 2.03 2.14 1u8wA1 PRO 10 HD2 -0.54 0.02 0.08 -0.04 3.68 3.20 1u8wA1 PRO 10 HD3 -0.21 0.12 0.16 -0.04 3.65 3.68 1u8wA1 ASP 11 H 0.12 0.10 -0.25 -0.55 8.40 7.83 1u8wA1 ASP 11 HA 0.07 0.11 0.48 -0.75 4.63 4.54 1u8wA1 ASP 11 HB2 0.08 0.07 0.02 -0.04 2.71 2.84 1u8wA1 ASP 11 HB3 0.16 0.05 0.07 -0.04 2.70 2.93 1u8wA1 GLY 12 H 0.04 0.24 -0.20 -0.55 8.43 7.96 1u8wA1 GLY 12 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 1u8wA1 GLY 12 HA3 -0.01 0.11 0.27 -0.51 4.01 3.87 1u8wA1 VAL 13 H -0.00 0.47 -0.33 -0.55 8.24 7.83 1u8wA1 VAL 13 HA -0.02 -0.09 0.45 -0.75 4.13 3.72 1u8wA1 VAL 13 HB -0.00 0.27 0.09 -0.04 2.12 2.43 1u8wA1 VAL 13 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 1u8wA1 VAL 13 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 1u8wA1 GLN 14 H 0.01 0.50 -0.01 -0.55 8.47 8.42 1u8wA1 GLN 14 HA 0.01 0.04 0.47 -0.75 4.36 4.12 1u8wA1 GLN 14 HB2 0.03 0.01 0.20 -0.04 2.15 2.35 1u8wA1 GLN 14 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1u8wA1 GLN 14 HG2 0.02 0.04 0.07 -0.04 2.40 2.49 1u8wA1 GLN 14 HG3 0.04 -0.02 0.01 -0.04 2.39 2.37 1u8wA1 GLN 14 HE21 0.01 -0.04 0.04 -0.04 6.97 6.95 1u8wA1 GLN 14 HE22 0.02 0.04 0.05 -0.04 7.69 7.75 1u8wA1 ARG 15 H -0.00 0.57 -0.28 -0.55 8.46 8.20 1u8wA1 ARG 15 HA -0.00 0.13 0.68 -0.75 4.34 4.39 1u8wA1 ARG 15 HB2 -0.02 0.07 0.07 -0.04 1.90 1.97 1u8wA1 ARG 15 HB3 -0.02 -0.02 0.14 -0.04 1.80 1.86 1u8wA1 ARG 15 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 1u8wA1 ARG 15 HG3 0.03 -0.01 0.01 -0.04 1.67 1.65 1u8wA1 ARG 15 HD2 0.03 0.02 0.04 -0.04 3.22 3.28 1u8wA1 ARG 15 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 1u8wA1 GLY 16 H -0.02 0.35 -0.65 -0.55 8.43 7.56 1u8wA1 GLY 16 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 1u8wA1 GLY 16 HA3 -0.03 0.03 0.33 -0.51 4.01 3.83 1u8wA1 LEU 17 H -0.08 0.63 -0.01 -0.55 8.37 8.36 1u8wA1 LEU 17 HA -0.22 0.18 0.84 -0.75 4.35 4.40 1u8wA1 LEU 17 HB2 -0.17 0.06 0.03 -0.04 1.64 1.52 1u8wA1 LEU 17 HB3 -0.38 -0.09 0.09 -0.04 1.64 1.22 1u8wA1 LEU 17 HG -0.21 0.21 -0.32 -0.04 1.64 1.27 1u8wA1 LEU 17 HD13 -0.23 -0.01 -0.06 -0.04 0.93 0.58 1u8wA1 LEU 17 HD23 -0.96 0.01 -0.05 -0.04 0.89 -0.15 1u8wA1 ILE 18 H -0.05 0.16 -0.16 -0.55 8.25 7.66 1u8wA1 ILE 18 HA -0.01 0.07 0.28 -0.75 4.18 3.77 1u8wA1 ILE 18 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 1u8wA1 ILE 18 HG12 -0.01 -0.00 -0.07 -0.04 1.49 1.36 1u8wA1 ILE 18 HG13 -0.02 0.01 0.05 -0.04 1.21 1.21 1u8wA1 ILE 18 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1u8wA1 ILE 18 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.83 1u8wA1 GLY 19 H -0.01 0.16 -0.11 -0.55 8.43 7.93 1u8wA1 GLY 19 HA2 0.05 0.06 0.33 -0.51 4.01 3.94 1u8wA1 GLY 19 HA3 0.02 0.09 0.24 -0.51 4.01 3.85 1u8wA1 GLU 20 H -0.03 0.12 -0.36 -0.55 8.60 7.78 1u8wA1 GLU 20 HA 0.04 0.03 0.32 -0.75 4.29 3.92 1u8wA1 GLU 20 HB2 -0.05 0.01 0.07 -0.04 2.09 2.08 1u8wA1 GLU 20 HB3 -0.18 0.11 0.07 -0.04 1.99 1.95 1u8wA1 GLU 20 HG2 0.18 0.05 -0.04 -0.04 2.34 2.48 1u8wA1 GLU 20 HG3 0.14 -0.00 -0.22 -0.04 2.34 2.22 1u8wA1 VAL 21 H -0.01 0.56 -0.18 -0.55 8.24 8.07 1u8wA1 VAL 21 HA 0.10 0.02 0.35 -0.75 4.13 3.84 1u8wA1 VAL 21 HB 0.07 0.10 0.13 -0.04 2.12 2.38 1u8wA1 VAL 21 HG13 0.17 -0.02 -0.22 -0.04 0.97 0.85 1u8wA1 VAL 21 HG23 0.01 0.04 -0.03 -0.04 0.95 0.94 1u8wA1 ILE 22 H 0.13 0.49 -0.09 -0.55 8.25 8.23 1u8wA1 ILE 22 HA 0.35 -0.02 0.31 -0.75 4.18 4.07 1u8wA1 ILE 22 HB 0.17 0.11 0.08 -0.04 1.89 2.20 1u8wA1 ILE 22 HG12 0.33 -0.04 -0.03 -0.04 1.49 1.71 1u8wA1 ILE 22 HG13 0.15 0.15 0.06 -0.04 1.21 1.53 1u8wA1 ILE 22 HG23 0.40 -0.02 -0.07 -0.04 0.93 1.21 1u8wA1 ILE 22 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.84 1u8wA1 CYS 23 H 0.10 0.46 -0.42 -0.55 8.50 8.09 1u8wA1 CYS 23 HA 0.10 -0.01 0.38 -0.75 4.58 4.30 1u8wA1 CYS 23 HB2 0.05 0.22 0.15 -0.04 2.97 3.35 1u8wA1 CYS 23 HB3 0.04 -0.04 -0.03 -0.04 2.97 2.89 1u8wA1 ARG 24 H 0.02 0.47 -0.11 -0.55 8.46 8.30 1u8wA1 ARG 24 HA -0.10 0.03 0.42 -0.75 4.34 3.94 1u8wA1 ARG 24 HB2 -0.22 0.08 0.14 -0.04 1.90 1.85 1u8wA1 ARG 24 HB3 -0.25 -0.02 0.03 -0.04 1.80 1.52 1u8wA1 ARG 24 HG2 -0.00 -0.07 0.08 -0.04 1.67 1.64 1u8wA1 ARG 24 HG3 0.03 0.08 0.11 -0.04 1.67 1.85 1u8wA1 ARG 24 HD2 -0.03 -0.03 -0.05 -0.04 3.22 3.08 1u8wA1 ARG 24 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.12 1u8wA1 PHE 25 H -0.04 0.35 -0.16 -0.55 8.34 7.93 1u8wA1 PHE 25 HA -0.26 0.03 0.36 -0.75 4.62 4.00 1u8wA1 PHE 25 HB2 -1.27 0.09 0.03 -0.04 3.15 1.95 1u8wA1 PHE 25 HB3 -2.46 -0.05 -0.10 -0.04 3.06 0.41 1u8wA1 PHE 25 HD2 -0.51 0.09 -0.09 -0.04 7.28 6.74 1u8wA1 PHE 25 HE2 -0.26 -0.02 -0.09 -0.04 7.38 6.98 1u8wA1 PHE 25 HZ -0.19 0.04 -0.06 -0.04 7.32 7.07 1u8wA1 GLU 26 H 0.04 0.48 -0.26 -0.55 8.60 8.32 1u8wA1 GLU 26 HA 0.29 0.11 0.51 -0.75 4.29 4.44 1u8wA1 GLU 26 HB2 0.16 0.09 0.19 -0.04 2.09 2.49 1u8wA1 GLU 26 HB3 0.17 -0.04 -0.03 -0.04 1.99 2.05 1u8wA1 GLU 26 HG2 0.43 -0.02 0.03 -0.04 2.34 2.74 1u8wA1 GLU 26 HG3 0.59 0.04 0.01 -0.04 2.34 2.94 1u8wA1 LYS 27 H -0.01 0.73 0.02 -0.55 8.42 8.62 1u8wA1 LYS 27 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 1u8wA1 LYS 27 HB2 -0.08 0.08 0.11 -0.04 1.87 1.95 1u8wA1 LYS 27 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 1u8wA1 LYS 27 HG2 -0.00 -0.09 0.04 -0.04 1.46 1.37 1u8wA1 LYS 27 HG3 0.00 0.37 0.13 -0.04 1.46 1.92 1u8wA1 LYS 27 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 1u8wA1 LYS 27 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1u8wA1 LYS 27 HE2 0.01 -0.05 -0.19 -0.04 2.99 2.72 1u8wA1 LYS 27 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1u8wA1 LYS 28 H -0.16 0.40 -0.29 -0.55 8.42 7.82 1u8wA1 LYS 28 HA -0.23 0.02 0.40 -0.75 4.32 3.75 1u8wA1 LYS 28 HB2 -0.28 0.10 0.09 -0.04 1.87 1.73 1u8wA1 LYS 28 HB3 -0.42 0.02 0.03 -0.04 1.79 1.38 1u8wA1 LYS 28 HG2 -0.35 -0.08 -0.07 -0.04 1.46 0.92 1u8wA1 LYS 28 HG3 -0.94 -0.01 -0.09 -0.04 1.46 0.38 1u8wA1 LYS 28 HD2 -0.26 0.05 0.10 -0.04 1.69 1.53 1u8wA1 LYS 28 HD3 -0.21 0.01 0.01 -0.04 1.68 1.45 1u8wA1 LYS 28 HE2 -0.09 -0.05 -0.05 -0.04 2.99 2.76 1u8wA1 LYS 28 HE3 -0.20 -0.01 -0.01 -0.04 2.99 2.73 1u8wA1 GLY 29 H -0.10 0.33 -0.52 -0.55 8.43 7.59 1u8wA1 GLY 29 HA2 -0.01 0.03 0.26 -0.51 4.01 3.77 1u8wA1 GLY 29 HA3 -0.18 0.12 0.79 -0.51 4.01 4.24 1u8wA1 PHE 30 H -0.09 0.24 0.01 -0.55 8.34 7.95 1u8wA1 PHE 30 HA 0.20 0.12 0.61 -0.75 4.62 4.80 1u8wA1 PHE 30 HB2 0.15 0.08 -0.02 -0.04 3.15 3.32 1u8wA1 PHE 30 HB3 0.46 -0.08 -0.03 -0.04 3.06 3.36 1u8wA1 PHE 30 HD2 0.05 0.04 -0.07 -0.04 7.28 7.26 1u8wA1 PHE 30 HE2 -0.03 0.03 -0.23 -0.04 7.38 7.11 1u8wA1 PHE 30 HZ -0.00 -0.02 -0.21 -0.04 7.32 7.05 1u8wA1 THR 31 H 0.45 0.63 0.35 -0.55 8.28 9.16 1u8wA1 THR 31 HA 0.32 0.18 1.01 -0.75 4.39 5.14 1u8wA1 THR 31 HB -0.05 -0.04 0.17 -0.04 4.32 4.36 1u8wA1 THR 31 HG23 -0.65 0.02 -0.20 -0.04 1.22 0.35 1u8wA1 LEU 32 H 0.23 0.17 0.14 -0.55 8.37 8.37 1u8wA1 LEU 32 HA -1.13 0.19 0.73 -0.75 4.35 3.38 1u8wA1 LEU 32 HB2 -0.94 0.01 0.10 -0.04 1.64 0.76 1u8wA1 LEU 32 HB3 -0.13 -0.01 0.17 -0.04 1.64 1.63 1u8wA1 LEU 32 HG -0.40 -0.08 -0.17 -0.04 1.64 0.95 1u8wA1 LEU 32 HD13 -1.30 0.07 0.10 -0.04 0.93 -0.25 1u8wA1 LEU 32 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 1u8wA1 LYS 33 H -0.36 0.72 0.43 -0.55 8.42 8.66 1u8wA1 LYS 33 HA 0.10 0.32 0.99 -0.75 4.32 4.97 1u8wA1 LYS 33 HB2 -0.15 -0.06 -0.02 -0.04 1.87 1.60 1u8wA1 LYS 33 HB3 -0.06 -0.07 0.15 -0.04 1.79 1.76 1u8wA1 LYS 33 HG2 -0.04 -0.02 -0.53 -0.04 1.46 0.82 1u8wA1 LYS 33 HG3 -0.07 -0.06 -0.11 -0.04 1.46 1.18 1u8wA1 LYS 33 HD2 -0.04 -0.10 -0.06 -0.04 1.69 1.45 1u8wA1 LYS 33 HD3 0.07 0.43 0.20 -0.04 1.68 2.33 1u8wA1 LYS 33 HE2 -0.45 0.01 -0.01 -0.04 2.99 2.50 1u8wA1 LYS 33 HE3 -0.16 -0.03 -0.02 -0.04 2.99 2.73 1u8wA1 GLY 34 H -0.38 0.23 0.19 -0.55 8.43 7.92 1u8wA1 GLY 34 HA2 -0.20 0.14 0.56 -0.51 4.01 4.00 1u8wA1 GLY 34 HA3 -0.78 0.05 0.31 -0.51 4.01 3.08 1u8wA1 LEU 35 H 0.15 0.28 0.12 -0.55 8.37 8.37 1u8wA1 LEU 35 HA 0.09 0.41 0.81 -0.75 4.35 4.91 1u8wA1 LEU 35 HB2 -0.14 0.09 -0.08 -0.04 1.64 1.46 1u8wA1 LEU 35 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.42 1u8wA1 LEU 35 HG 0.00 0.00 -0.30 -0.04 1.64 1.31 1u8wA1 LEU 35 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1u8wA1 LEU 35 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1u8wA1 LYS 36 H 0.08 0.47 0.30 -0.55 8.42 8.72 1u8wA1 LYS 36 HA 0.03 0.02 0.50 -0.75 4.32 4.12 1u8wA1 LYS 36 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 1u8wA1 LYS 36 HB3 0.08 0.19 -0.05 -0.04 1.79 1.97 1u8wA1 LYS 36 HG2 0.03 -0.03 -0.15 -0.04 1.46 1.27 1u8wA1 LYS 36 HG3 -0.00 -0.05 -0.20 -0.04 1.46 1.17 1u8wA1 LYS 36 HD2 -0.07 -0.00 -0.07 -0.04 1.69 1.50 1u8wA1 LYS 36 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 1u8wA1 LYS 36 HE2 -0.71 -0.02 -0.07 -0.04 2.99 2.15 1u8wA1 LYS 36 HE3 -0.20 -0.06 -0.04 -0.04 2.99 2.65 1u8wA1 LEU 37 H 0.01 0.18 0.20 -0.55 8.37 8.20 1u8wA1 LEU 37 HA 0.01 0.23 0.83 -0.75 4.35 4.66 1u8wA1 LEU 37 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 1u8wA1 LEU 37 HB3 -0.01 -0.00 0.16 -0.04 1.64 1.75 1u8wA1 LEU 37 HG -0.00 -0.04 -0.02 -0.04 1.64 1.54 1u8wA1 LEU 37 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1u8wA1 LEU 37 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 1u8wA1 ILE 38 H 0.01 0.78 0.43 -0.55 8.25 8.92 1u8wA1 ILE 38 HA -0.03 0.13 0.75 -0.75 4.18 4.28 1u8wA1 ILE 38 HB -0.09 0.07 -0.04 -0.04 1.89 1.79 1u8wA1 ILE 38 HG12 0.06 0.04 -0.13 -0.04 1.49 1.41 1u8wA1 ILE 38 HG13 0.12 -0.04 -0.13 -0.04 1.21 1.11 1u8wA1 ILE 38 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.62 1u8wA1 ILE 38 HD13 0.07 -0.00 -0.11 -0.04 0.88 0.79 1u8wA1 SER 39 H -0.05 0.20 0.20 -0.55 8.46 8.25 1u8wA1 SER 39 HA -0.01 0.19 0.82 -0.75 4.49 4.73 1u8wA1 SER 39 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.94 1u8wA1 SER 39 HB3 -0.03 0.10 -0.04 -0.04 3.93 3.92 1u8wA1 VAL 40 H -0.01 0.31 0.18 -0.55 8.24 8.16 1u8wA1 VAL 40 HA -0.22 0.10 0.77 -0.75 4.13 4.03 1u8wA1 VAL 40 HB 0.03 0.07 -0.03 -0.04 2.12 2.16 1u8wA1 VAL 40 HG13 -0.08 0.02 -0.02 -0.04 0.97 0.85 1u8wA1 VAL 40 HG23 0.10 0.03 -0.04 -0.04 0.95 0.99 1u8wA1 GLU 41 H -0.12 0.07 0.16 -0.55 8.60 8.16 1u8wA1 GLU 41 HA -0.02 0.23 0.63 -0.75 4.29 4.38 1u8wA1 GLU 41 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.04 1u8wA1 GLU 41 HB3 -0.00 -0.13 0.14 -0.04 1.99 1.95 1u8wA1 GLU 41 HG2 -0.04 0.06 0.04 -0.04 2.34 2.36 1u8wA1 GLU 41 HG3 -0.08 0.08 0.02 -0.04 2.34 2.31 1u8wA1 ARG 42 H 0.01 0.18 0.14 -0.55 8.46 8.24 1u8wA1 ARG 42 HA 0.04 0.16 0.39 -0.75 4.34 4.17 1u8wA1 ARG 42 HB2 0.02 -0.05 0.18 -0.04 1.90 2.02 1u8wA1 ARG 42 HB3 0.04 0.04 -0.03 -0.04 1.80 1.80 1u8wA1 ARG 42 HG2 0.02 0.05 0.03 -0.04 1.67 1.73 1u8wA1 ARG 42 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 1u8wA1 ARG 42 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1u8wA1 ARG 42 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1u8wA1 SER 43 H 0.03 0.11 -0.02 -0.55 8.46 8.03 1u8wA1 SER 43 HA 0.04 0.08 0.31 -0.75 4.49 4.17 1u8wA1 SER 43 HB2 0.02 0.08 -0.03 -0.04 3.95 3.97 1u8wA1 SER 43 HB3 0.02 0.04 0.09 -0.04 3.93 4.03 1u8wA1 PHE 44 H 0.11 0.04 -0.41 -0.55 8.34 7.52 1u8wA1 PHE 44 HA -0.15 0.11 0.41 -0.75 4.62 4.23 1u8wA1 PHE 44 HB2 -0.20 -0.03 0.06 -0.04 3.15 2.94 1u8wA1 PHE 44 HB3 -0.23 0.02 0.07 -0.04 3.06 2.88 1u8wA1 PHE 44 HD2 -0.46 -0.01 -0.16 -0.04 7.28 6.61 1u8wA1 PHE 44 HE2 -2.09 0.13 -0.08 -0.04 7.38 5.30 1u8wA1 PHE 44 HZ -1.65 0.03 -0.28 -0.04 7.32 5.38 1u8wA1 ALA 45 H 0.12 0.47 -0.11 -0.55 8.40 8.34 1u8wA1 ALA 45 HA 0.10 0.03 0.31 -0.75 4.34 4.03 1u8wA1 ALA 45 HB3 0.14 0.04 0.03 -0.04 1.41 1.58 1u8wA1 GLU 46 H 0.08 0.55 -0.24 -0.55 8.60 8.45 1u8wA1 GLU 46 HA 0.27 0.02 0.28 -0.75 4.29 4.10 1u8wA1 GLU 46 HB2 0.13 0.10 0.04 -0.04 2.09 2.32 1u8wA1 GLU 46 HB3 0.34 -0.03 -0.06 -0.04 1.99 2.20 1u8wA1 GLU 46 HG2 0.20 -0.03 -0.06 -0.04 2.34 2.41 1u8wA1 GLU 46 HG3 0.07 0.09 -0.02 -0.04 2.34 2.45 1u8wA1 LYS 47 H -0.04 0.43 -0.25 -0.55 8.42 8.00 1u8wA1 LYS 47 HA -0.03 -0.01 0.43 -0.75 4.32 3.95 1u8wA1 LYS 47 HB2 -0.14 0.13 0.18 -0.04 1.87 2.00 1u8wA1 LYS 47 HB3 -0.39 0.08 0.06 -0.04 1.79 1.49 1u8wA1 LYS 47 HG2 -0.15 -0.02 0.01 -0.04 1.46 1.25 1u8wA1 LYS 47 HG3 -0.08 -0.05 0.05 -0.04 1.46 1.34 1u8wA1 LYS 47 HD2 -0.23 0.03 -0.03 -0.04 1.69 1.42 1u8wA1 LYS 47 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.50 1u8wA1 LYS 47 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.83 1u8wA1 LYS 47 HE3 -0.12 0.07 -0.05 -0.04 2.99 2.85 1u8wA1 HIS 48 H -0.20 0.66 -0.16 -0.55 8.41 8.17 1u8wA1 HIS 48 HA -0.24 0.02 0.42 -0.75 4.63 4.07 1u8wA1 HIS 48 HB2 -0.49 -0.03 0.00 -0.04 3.26 2.70 1u8wA1 HIS 48 HB3 -0.31 0.12 0.10 -0.04 3.20 3.06 1u8wA1 HIS 48 HD2 -1.26 0.02 -0.16 -0.04 6.97 5.53 1u8wA1 HIS 48 HE1 -0.09 -0.06 -0.07 -0.04 7.75 7.48 1u8wA1 TYR 49 H 0.08 0.49 -0.34 -0.55 8.29 7.97 1u8wA1 TYR 49 HA -0.13 0.13 0.66 -0.75 4.56 4.47 1u8wA1 TYR 49 HB2 0.13 0.09 -0.05 -0.04 3.06 3.18 1u8wA1 TYR 49 HB3 0.23 -0.11 -0.03 -0.04 2.98 3.03 1u8wA1 TYR 49 HD2 -0.03 0.01 -0.17 -0.04 7.15 6.92 1u8wA1 TYR 49 HE2 0.07 0.03 -0.12 -0.04 6.85 6.80 1u8wA1 GLU 50 H 0.07 0.26 -0.61 -0.55 8.60 7.77 1u8wA1 GLU 50 HA 0.07 -0.00 0.39 -0.75 4.29 3.99 1u8wA1 GLU 50 HB2 -0.00 0.04 0.22 -0.04 2.09 2.31 1u8wA1 GLU 50 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 1u8wA1 GLU 50 HG2 -0.01 -0.06 -0.32 -0.04 2.34 1.91 1u8wA1 GLU 50 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.22 1u8wA1 ASP 51 H 0.04 0.19 -0.38 -0.55 8.40 7.70 1u8wA1 ASP 51 HA 0.01 0.04 0.47 -0.75 4.63 4.40 1u8wA1 ASP 51 HB2 0.05 0.04 0.10 -0.04 2.71 2.86 1u8wA1 ASP 51 HB3 0.04 -0.01 0.17 -0.04 2.70 2.85 1u8wA1 LEU 52 H 0.00 0.20 -0.11 -0.55 8.37 7.91 1u8wA1 LEU 52 HA 0.09 0.01 0.32 -0.75 4.35 4.01 1u8wA1 LEU 52 HB2 0.31 0.28 -0.20 -0.04 1.64 1.99 1u8wA1 LEU 52 HB3 0.35 -0.18 0.06 -0.04 1.64 1.82 1u8wA1 LEU 52 HG 0.16 0.27 -0.15 -0.04 1.64 1.88 1u8wA1 LEU 52 HD13 0.14 -0.04 -0.05 -0.04 0.93 0.94 1u8wA1 LEU 52 HD23 0.25 -0.05 0.11 -0.04 0.89 1.15 1u8wA1 SER 53 H -0.18 0.34 0.25 -0.55 8.46 8.32 1u8wA1 SER 53 HA -2.27 0.02 0.36 -0.75 4.49 1.85 1u8wA1 SER 53 HB2 -0.53 -0.03 0.08 -0.04 3.95 3.42 1u8wA1 SER 53 HB3 -0.40 0.10 0.21 -0.04 3.93 3.80 1u8wA1 SER 54 H -0.16 0.06 -0.48 -0.55 8.46 7.32 1u8wA1 SER 54 HA -0.13 0.19 0.84 -0.75 4.49 4.64 1u8wA1 SER 54 HB2 -0.07 0.01 0.11 -0.04 3.95 3.95 1u8wA1 SER 54 HB3 -0.10 0.00 0.00 -0.04 3.93 3.79 1u8wA1 LYS 55 H -0.06 0.42 -0.13 -0.55 8.42 8.10 1u8wA1 LYS 55 HA -0.20 0.14 0.74 -0.75 4.32 4.25 1u8wA1 LYS 55 HB2 0.10 0.23 0.06 -0.04 1.87 2.22 1u8wA1 LYS 55 HB3 -0.75 -0.18 0.07 -0.04 1.79 0.88 1u8wA1 LYS 55 HG2 0.00 0.01 -0.39 -0.04 1.46 1.04 1u8wA1 LYS 55 HG3 0.20 0.01 0.01 -0.04 1.46 1.64 1u8wA1 LYS 55 HD2 -0.36 -0.11 0.11 -0.04 1.69 1.29 1u8wA1 LYS 55 HD3 -0.14 0.13 0.22 -0.04 1.68 1.85 1u8wA1 LYS 55 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1u8wA1 LYS 55 HE3 0.11 -0.00 0.03 -0.04 2.99 3.08 1u8wA1 SER 56 H -0.40 0.19 0.15 -0.55 8.46 7.85 1u8wA1 SER 56 HA -0.09 0.12 0.43 -0.75 4.49 4.20 1u8wA1 SER 56 HB2 -0.10 0.05 0.03 -0.04 3.95 3.89 1u8wA1 SER 56 HB3 -0.15 0.05 0.14 -0.04 3.93 3.93 1u8wA1 PHE 57 H -0.87 0.09 -0.12 -0.55 8.34 6.89 1u8wA1 PHE 57 HA 0.01 0.16 0.60 -0.75 4.62 4.64 1u8wA1 PHE 57 HB2 -0.02 -0.00 0.06 -0.04 3.15 3.14 1u8wA1 PHE 57 HB3 -0.00 0.04 0.05 -0.04 3.06 3.11 1u8wA1 PHE 57 HD2 0.02 0.05 -0.12 -0.04 7.28 7.19 1u8wA1 PHE 57 HE2 0.03 0.06 0.00 -0.04 7.38 7.43 1u8wA1 PHE 57 HZ 0.03 0.05 0.02 -0.04 7.32 7.37 1u8wA1 PHE 58 H 0.29 0.29 -0.41 -0.55 8.34 7.96 1u8wA1 PHE 58 HA 0.10 0.03 0.24 -0.75 4.62 4.24 1u8wA1 PHE 58 HB2 0.07 0.24 0.09 -0.04 3.15 3.51 1u8wA1 PHE 58 HB3 0.03 0.05 0.13 -0.04 3.06 3.23 1u8wA1 PHE 58 HD2 0.05 0.01 -0.21 -0.04 7.28 7.09 1u8wA1 PHE 58 HE2 0.09 0.03 -0.20 -0.04 7.38 7.25 1u8wA1 PHE 58 HZ 0.06 -0.05 -0.05 -0.04 7.32 7.24 1u8wA1 SER 59 H 0.18 0.25 -0.14 -0.55 8.46 8.20 1u8wA1 SER 59 HA -0.13 0.04 0.35 -0.75 4.49 3.99 1u8wA1 SER 59 HB2 0.03 0.00 0.03 -0.04 3.95 3.97 1u8wA1 SER 59 HB3 0.10 0.04 0.10 -0.04 3.93 4.13 1u8wA1 GLY 60 H 0.04 0.26 -0.36 -0.55 8.43 7.82 1u8wA1 GLY 60 HA2 0.01 0.04 0.48 -0.51 4.01 4.03 1u8wA1 GLY 60 HA3 0.02 0.05 0.32 -0.51 4.01 3.88 1u8wA1 LEU 61 H -0.10 0.49 -0.00 -0.55 8.37 8.21 1u8wA1 LEU 61 HA -0.03 0.00 0.33 -0.75 4.35 3.90 1u8wA1 LEU 61 HB2 -0.52 0.15 0.08 -0.04 1.64 1.31 1u8wA1 LEU 61 HB3 -1.17 -0.01 -0.04 -0.04 1.64 0.38 1u8wA1 LEU 61 HG -0.30 -0.00 -0.01 -0.04 1.64 1.29 1u8wA1 LEU 61 HD13 -0.14 -0.02 -0.16 -0.04 0.93 0.57 1u8wA1 LEU 61 HD23 -0.44 -0.00 -0.08 -0.04 0.89 0.32 1u8wA1 VAL 62 H -0.26 0.41 -0.39 -0.55 8.24 7.45 1u8wA1 VAL 62 HA 0.08 0.03 0.37 -0.75 4.13 3.86 1u8wA1 VAL 62 HB -0.19 0.10 0.07 -0.04 2.12 2.05 1u8wA1 VAL 62 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1u8wA1 VAL 62 HG23 -0.52 0.03 -0.17 -0.04 0.95 0.26 1u8wA1 ASP 63 H -0.02 0.50 -0.01 -0.55 8.40 8.32 1u8wA1 ASP 63 HA 0.03 -0.01 0.34 -0.75 4.63 4.24 1u8wA1 ASP 63 HB2 0.04 0.10 0.23 -0.04 2.71 3.04 1u8wA1 ASP 63 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 1u8wA1 TYR 64 H 0.17 0.55 -0.21 -0.55 8.29 8.24 1u8wA1 TYR 64 HA 0.02 0.03 0.50 -0.75 4.56 4.37 1u8wA1 TYR 64 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 1u8wA1 TYR 64 HB3 0.00 0.12 0.11 -0.04 2.98 3.17 1u8wA1 TYR 64 HD2 0.02 -0.01 0.01 -0.04 7.15 7.14 1u8wA1 TYR 64 HE2 0.04 -0.08 -0.03 -0.04 6.85 6.74 1u8wA1 ILE 65 H 0.08 0.55 -0.01 -0.55 8.25 8.32 1u8wA1 ILE 65 HA -0.28 -0.00 0.40 -0.75 4.18 3.54 1u8wA1 ILE 65 HB 0.24 0.04 0.13 -0.04 1.89 2.27 1u8wA1 ILE 65 HG12 0.13 -0.00 0.09 -0.04 1.49 1.67 1u8wA1 ILE 65 HG13 0.03 -0.04 0.08 -0.04 1.21 1.25 1u8wA1 ILE 65 HG23 0.21 0.02 -0.07 -0.04 0.93 1.05 1u8wA1 ILE 65 HD13 0.25 -0.02 -0.05 -0.04 0.88 1.01 1u8wA1 VAL 66 H 0.04 0.24 -0.76 -0.55 8.24 7.21 1u8wA1 VAL 66 HA 0.02 0.12 0.91 -0.75 4.13 4.42 1u8wA1 VAL 66 HB 0.04 0.11 0.01 -0.04 2.12 2.23 1u8wA1 VAL 66 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1u8wA1 VAL 66 HG23 0.05 -0.03 -0.23 -0.04 0.95 0.71 1u8wA1 SER 67 H 0.04 0.31 -0.07 -0.55 8.46 8.19 1u8wA1 SER 67 HA 0.04 0.01 0.46 -0.75 4.49 4.25 1u8wA1 SER 67 HB2 0.08 -0.10 0.20 -0.04 3.95 4.09 1u8wA1 SER 67 HB3 0.10 0.06 0.19 -0.04 3.93 4.24 1u8wA1 GLY 68 H 0.00 0.21 -0.80 -0.55 8.43 7.29 1u8wA1 GLY 68 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1u8wA1 GLY 68 HA3 0.01 0.03 0.39 -0.51 4.01 3.94 1u8wA1 PRO 69 HA 0.00 0.17 0.65 -0.51 4.44 4.76 1u8wA1 PRO 69 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.18 1u8wA1 PRO 69 HB3 -0.01 -0.05 -0.08 -0.04 2.02 1.85 1u8wA1 PRO 69 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 1u8wA1 PRO 69 HG3 -0.00 0.02 0.02 -0.04 2.03 2.03 1u8wA1 PRO 69 HD2 0.00 0.11 0.23 -0.04 3.68 3.98 1u8wA1 PRO 69 HD3 -0.00 0.10 0.11 -0.04 3.65 3.82 1u8wA1 VAL 70 H 0.02 0.78 0.48 -0.55 8.24 8.97 1u8wA1 VAL 70 HA -0.02 0.17 0.80 -0.75 4.13 4.33 1u8wA1 VAL 70 HB -0.05 0.23 0.14 -0.04 2.12 2.41 1u8wA1 VAL 70 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 1u8wA1 VAL 70 HG23 0.09 -0.02 -0.15 -0.04 0.95 0.83 1u8wA1 VAL 71 H -0.05 0.48 0.28 -0.55 8.24 8.40 1u8wA1 VAL 71 HA -0.00 0.36 1.19 -0.75 4.13 4.92 1u8wA1 VAL 71 HB -0.03 -0.11 0.21 -0.04 2.12 2.15 1u8wA1 VAL 71 HG13 0.00 0.00 -0.16 -0.04 0.97 0.78 1u8wA1 VAL 71 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.77 1u8wA1 ALA 72 H 0.02 0.61 0.32 -0.55 8.40 8.81 1u8wA1 ALA 72 HA -0.24 0.13 0.92 -0.75 4.34 4.39 1u8wA1 ALA 72 HB3 0.14 0.00 0.00 -0.04 1.41 1.51 1u8wA1 MET 73 H -0.25 0.43 0.33 -0.55 8.47 8.42 1u8wA1 MET 73 HA 0.06 0.19 0.59 -0.75 4.52 4.61 1u8wA1 MET 73 HB2 -0.10 -0.02 0.01 -0.04 2.15 2.00 1u8wA1 MET 73 HB3 -0.46 0.02 0.10 -0.04 2.03 1.65 1u8wA1 MET 73 HG2 -0.08 0.02 0.05 -0.04 2.63 2.58 1u8wA1 MET 73 HG3 -0.03 -0.10 -0.83 -0.04 2.56 1.56 1u8wA1 MET 73 HE3 -0.02 0.04 -0.21 -0.04 2.10 1.86 1u8wA1 ILE 74 H -0.46 0.48 0.33 -0.55 8.25 8.06 1u8wA1 ILE 74 HA -0.10 0.28 1.05 -0.75 4.18 4.66 1u8wA1 ILE 74 HB -0.43 -0.15 -0.12 -0.04 1.89 1.15 1u8wA1 ILE 74 HG12 -0.25 0.03 -0.13 -0.04 1.49 1.10 1u8wA1 ILE 74 HG13 -1.33 -0.08 -0.34 -0.04 1.21 -0.59 1u8wA1 ILE 74 HG23 -0.14 0.01 -0.20 -0.04 0.93 0.56 1u8wA1 ILE 74 HD13 -0.59 0.05 -0.18 -0.04 0.88 0.12 1u8wA1 TRP 75 H 0.05 0.58 0.29 -0.55 7.97 8.35 1u8wA1 TRP 75 HA -0.06 0.34 1.08 -0.75 4.62 5.23 1u8wA1 TRP 75 HB2 -0.29 -0.05 -0.01 -0.04 3.23 2.84 1u8wA1 TRP 75 HB3 -0.18 0.03 -0.11 -0.04 3.23 2.93 1u8wA1 TRP 75 HD1 -0.55 -0.03 -0.25 -0.04 7.22 6.35 1u8wA1 TRP 75 HE1 -0.44 0.00 -0.15 -0.04 10.20 9.57 1u8wA1 TRP 75 HE3 0.21 -0.02 -0.51 -0.04 7.59 7.23 1u8wA1 TRP 75 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.34 1u8wA1 TRP 75 HZ3 0.25 0.22 -0.37 -0.04 7.13 7.19 1u8wA1 TRP 75 HH2 0.17 0.05 -0.09 -0.04 7.19 7.27 1u8wA1 GLU 76 H 0.21 0.63 0.34 -0.55 8.60 9.23 1u8wA1 GLU 76 HA 0.03 0.34 1.14 -0.75 4.29 5.05 1u8wA1 GLU 76 HB2 -0.01 -0.04 -0.09 -0.04 2.09 1.91 1u8wA1 GLU 76 HB3 -0.00 0.04 0.12 -0.04 1.99 2.11 1u8wA1 GLU 76 HG2 0.01 -0.06 -0.28 -0.04 2.34 1.97 1u8wA1 GLU 76 HG3 0.01 0.07 -0.22 -0.04 2.34 2.16 1u8wA1 GLY 77 H 0.08 0.64 0.26 -0.55 8.43 8.86 1u8wA1 GLY 77 HA2 0.27 0.10 0.35 -0.51 4.01 4.22 1u8wA1 GLY 77 HA3 0.63 0.13 0.46 -0.51 4.01 4.71 1u8wA1 LYS 78 H 0.49 0.23 0.13 -0.55 8.42 8.71 1u8wA1 LYS 78 HA 0.15 -0.02 0.55 -0.75 4.32 4.25 1u8wA1 LYS 78 HB2 0.41 0.07 0.16 -0.04 1.87 2.47 1u8wA1 LYS 78 HB3 0.27 0.07 0.14 -0.04 1.79 2.23 1u8wA1 LYS 78 HG2 0.12 -0.02 -0.12 -0.04 1.46 1.39 1u8wA1 LYS 78 HG3 0.12 -0.04 0.09 -0.04 1.46 1.58 1u8wA1 LYS 78 HD2 0.11 0.05 0.02 -0.04 1.69 1.83 1u8wA1 LYS 78 HD3 0.08 -0.02 0.01 -0.04 1.68 1.71 1u8wA1 LYS 78 HE2 0.11 -0.02 0.04 -0.04 2.99 3.08 1u8wA1 LYS 78 HE3 0.29 0.04 0.06 -0.04 2.99 3.34 1u8wA1 ASN 79 H 0.09 0.12 0.25 -0.55 8.53 8.44 1u8wA1 ASN 79 HA 0.06 -0.06 0.37 -0.75 4.76 4.37 1u8wA1 ASN 79 HB2 0.12 0.31 -0.21 -0.04 2.88 3.06 1u8wA1 ASN 79 HB3 0.08 -0.12 0.21 -0.04 2.79 2.92 1u8wA1 ASN 79 HD21 0.05 0.03 -0.03 -0.04 7.03 7.03 1u8wA1 ASN 79 HD22 0.07 0.10 -0.16 -0.04 7.74 7.71 1u8wA1 VAL 80 H 0.03 0.43 -0.43 -0.55 8.24 7.72 1u8wA1 VAL 80 HA -0.44 0.12 0.14 -0.75 4.13 3.20 1u8wA1 VAL 80 HB -0.25 0.13 -0.21 -0.04 2.12 1.75 1u8wA1 VAL 80 HG13 -0.06 0.02 -0.30 -0.04 0.97 0.58 1u8wA1 VAL 80 HG23 -1.00 -0.00 -0.32 -0.04 0.95 -0.41 1u8wA1 VAL 81 H -0.02 0.03 -0.38 -0.55 8.24 7.32 1u8wA1 VAL 81 HA -0.02 0.12 0.30 -0.75 4.13 3.78 1u8wA1 VAL 81 HB 0.01 -0.10 -0.04 -0.04 2.12 1.96 1u8wA1 VAL 81 HG13 0.02 -0.00 -0.47 -0.04 0.97 0.47 1u8wA1 VAL 81 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.75 1u8wA1 LEU 82 H 0.02 0.04 -0.13 -0.55 8.37 7.75 1u8wA1 LEU 82 HA 0.01 0.14 0.48 -0.75 4.35 4.22 1u8wA1 LEU 82 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 1u8wA1 LEU 82 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 1u8wA1 LEU 82 HG 0.02 -0.10 0.02 -0.04 1.64 1.53 1u8wA1 LEU 82 HD13 0.02 0.01 0.01 -0.04 0.93 0.94 1u8wA1 LEU 82 HD23 0.02 0.02 0.00 -0.04 0.89 0.90 1u8wA1 THR 83 H 0.04 0.72 -0.05 -0.55 8.28 8.45 1u8wA1 THR 83 HA 0.04 0.03 0.37 -0.75 4.39 4.08 1u8wA1 THR 83 HB 0.19 -0.02 -0.03 -0.04 4.32 4.42 1u8wA1 THR 83 HG23 0.20 0.00 -0.13 -0.04 1.22 1.25 1u8wA1 GLY 84 H -0.01 0.48 -0.41 -0.55 8.43 7.94 1u8wA1 GLY 84 HA2 0.06 -0.02 0.31 -0.51 4.01 3.85 1u8wA1 GLY 84 HA3 0.07 0.12 0.25 -0.51 4.01 3.94 1u8wA1 ARG 85 H 0.01 0.38 -0.31 -0.55 8.46 7.98 1u8wA1 ARG 85 HA 0.00 0.02 0.41 -0.75 4.34 4.01 1u8wA1 ARG 85 HB2 0.01 0.10 0.12 -0.04 1.90 2.08 1u8wA1 ARG 85 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 1u8wA1 ARG 85 HG2 -0.01 -0.00 -0.03 -0.04 1.67 1.59 1u8wA1 ARG 85 HG3 0.00 0.31 0.12 -0.04 1.67 2.06 1u8wA1 ARG 85 HD2 0.02 -0.04 0.11 -0.04 3.22 3.27 1u8wA1 ARG 85 HD3 0.02 -0.06 0.04 -0.04 3.22 3.17 1u8wA1 LYS 86 H -0.00 0.42 -0.32 -0.55 8.42 7.96 1u8wA1 LYS 86 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 1u8wA1 LYS 86 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.89 1u8wA1 LYS 86 HB3 -0.02 0.16 0.17 -0.04 1.79 2.06 1u8wA1 LYS 86 HG2 -0.03 0.04 -0.20 -0.04 1.46 1.22 1u8wA1 LYS 86 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 1u8wA1 LYS 86 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.61 1u8wA1 LYS 86 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 1u8wA1 LYS 86 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1u8wA1 LYS 86 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1u8wA1 ILE 87 H -0.07 0.55 -0.07 -0.55 8.25 8.12 1u8wA1 ILE 87 HA -0.11 0.07 0.41 -0.75 4.18 3.80 1u8wA1 ILE 87 HB -0.28 0.07 0.10 -0.04 1.89 1.74 1u8wA1 ILE 87 HG12 -0.23 0.01 -0.01 -0.04 1.49 1.22 1u8wA1 ILE 87 HG13 -0.14 0.02 -0.01 -0.04 1.21 1.04 1u8wA1 ILE 87 HG23 -0.40 -0.02 -0.15 -0.04 0.93 0.31 1u8wA1 ILE 87 HD13 -0.37 -0.02 -0.16 -0.04 0.88 0.28 1u8wA1 ILE 88 H -0.02 0.47 -0.28 -0.55 8.25 7.87 1u8wA1 ILE 88 HA 0.03 -0.12 0.45 -0.75 4.18 3.78 1u8wA1 ILE 88 HB 0.01 0.15 0.10 -0.04 1.89 2.12 1u8wA1 ILE 88 HG12 0.09 -0.11 -0.06 -0.04 1.49 1.37 1u8wA1 ILE 88 HG13 0.10 0.25 0.03 -0.04 1.21 1.55 1u8wA1 ILE 88 HG23 0.03 0.00 -0.18 -0.04 0.93 0.75 1u8wA1 ILE 88 HD13 -0.00 -0.03 -0.27 -0.04 0.88 0.54 1u8wA1 GLY 89 H -0.01 0.42 -0.20 -0.55 8.43 8.10 1u8wA1 GLY 89 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 1u8wA1 GLY 89 HA3 0.00 0.03 0.71 -0.51 4.01 4.24 1u8wA1 ALA 90 H 0.00 0.03 0.06 -0.55 8.40 7.95 1u8wA1 ALA 90 HA 0.01 0.02 0.34 -0.75 4.34 3.95 1u8wA1 ALA 90 HB3 0.01 -0.00 -0.09 -0.04 1.41 1.28 1u8wA1 THR 91 H 0.02 0.07 0.13 -0.55 8.28 7.96 1u8wA1 THR 91 HA 0.04 0.15 0.35 -0.75 4.39 4.17 1u8wA1 THR 91 HB 0.02 -0.09 0.13 -0.04 4.32 4.34 1u8wA1 THR 91 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1u8wA1 ASN 92 H 0.02 0.02 -0.18 -0.55 8.53 7.84 1u8wA1 ASN 92 HA 0.01 0.16 0.64 -0.75 4.76 4.82 1u8wA1 ASN 92 HB2 0.01 0.02 0.08 -0.04 2.88 2.94 1u8wA1 ASN 92 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 1u8wA1 ASN 92 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 1u8wA1 ASN 92 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1u8wA1 PRO 93 HA 0.02 0.11 0.18 -0.51 4.44 4.23 1u8wA1 PRO 93 HB2 0.01 0.19 -0.41 -0.04 2.28 2.03 1u8wA1 PRO 93 HB3 0.02 0.15 -0.49 -0.04 2.02 1.65 1u8wA1 PRO 93 HG2 0.02 0.04 -0.74 -0.04 2.03 1.31 1u8wA1 PRO 93 HG3 0.03 0.12 -0.12 -0.04 2.03 2.01 1u8wA1 PRO 93 HD2 0.01 -0.08 0.08 -0.04 3.68 3.64 1u8wA1 PRO 93 HD3 0.02 0.56 0.44 -0.04 3.65 4.63 1u8wA1 ALA 94 H 0.01 -0.05 -0.53 -0.55 8.40 7.28 1u8wA1 ALA 94 HA 0.00 0.21 0.53 -0.75 4.34 4.32 1u8wA1 ALA 94 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1u8wA1 ALA 95 H 0.00 0.56 -0.17 -0.55 8.40 8.25 1u8wA1 ALA 95 HA -0.00 0.19 0.80 -0.75 4.34 4.58 1u8wA1 ALA 95 HB3 0.00 -0.04 0.04 -0.04 1.41 1.38 1u8wA1 SER 96 H 0.00 0.19 -0.23 -0.55 8.46 7.88 1u8wA1 SER 96 HA -0.01 -0.17 0.46 -0.75 4.49 4.02 1u8wA1 SER 96 HB2 -0.01 -0.06 -0.09 -0.04 3.95 3.75 1u8wA1 SER 96 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 1u8wA1 GLU 97 H -0.02 -0.01 0.18 -0.55 8.60 8.20 1u8wA1 GLU 97 HA -0.03 0.20 0.55 -0.75 4.29 4.26 1u8wA1 GLU 97 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.02 1u8wA1 GLU 97 HB3 -0.03 0.09 0.07 -0.04 1.99 2.08 1u8wA1 GLU 97 HG2 -0.02 -0.07 0.11 -0.04 2.34 2.33 1u8wA1 GLU 97 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1u8wA1 PRO 98 HA -0.08 0.06 0.31 -0.51 4.44 4.22 1u8wA1 PRO 98 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.21 1u8wA1 PRO 98 HB3 -0.07 0.04 0.06 -0.04 2.02 2.00 1u8wA1 PRO 98 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.02 1u8wA1 PRO 98 HG3 -0.05 0.15 0.07 -0.04 2.03 2.16 1u8wA1 PRO 98 HD2 -0.03 0.04 0.21 -0.04 3.68 3.85 1u8wA1 PRO 98 HD3 -0.03 0.23 0.23 -0.04 3.65 4.03 1u8wA1 GLY 99 H -0.10 0.18 0.12 -0.55 8.43 8.08 1u8wA1 GLY 99 HA2 -0.07 -0.03 0.33 -0.51 4.01 3.72 1u8wA1 GLY 99 HA3 -0.06 0.19 0.83 -0.51 4.01 4.47 1u8wA1 THR 100 H -0.06 0.33 -0.08 -0.55 8.28 7.91 1u8wA1 THR 100 HA -0.05 0.28 0.81 -0.75 4.39 4.67 1u8wA1 THR 100 HB -0.02 0.10 -0.34 -0.04 4.32 4.02 1u8wA1 THR 100 HG23 -0.04 0.00 -0.08 -0.04 1.22 1.07 1u8wA1 ILE 101 H 0.00 0.68 0.29 -0.55 8.25 8.67 1u8wA1 ILE 101 HA 0.15 0.04 0.40 -0.75 4.18 4.03 1u8wA1 ILE 101 HB 0.08 0.04 0.21 -0.04 1.89 2.18 1u8wA1 ILE 101 HG12 0.13 -0.01 -0.03 -0.04 1.49 1.53 1u8wA1 ILE 101 HG13 0.00 0.13 -0.04 -0.04 1.21 1.26 1u8wA1 ILE 101 HG23 0.19 -0.02 -0.17 -0.04 0.93 0.89 1u8wA1 ILE 101 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.89 1u8wA1 ARG 102 H 0.05 0.74 0.17 -0.55 8.46 8.87 1u8wA1 ARG 102 HA 0.10 -0.07 0.41 -0.75 4.34 4.03 1u8wA1 ARG 102 HB2 0.03 0.05 0.02 -0.04 1.90 1.96 1u8wA1 ARG 102 HB3 0.04 -0.05 0.01 -0.04 1.80 1.77 1u8wA1 ARG 102 HG2 0.08 -0.14 0.01 -0.04 1.67 1.58 1u8wA1 ARG 102 HG3 0.05 0.21 0.08 -0.04 1.67 1.97 1u8wA1 ARG 102 HD2 0.06 -0.12 0.05 -0.04 3.22 3.17 1u8wA1 ARG 102 HD3 0.07 0.21 0.18 -0.04 3.22 3.63 1u8wA1 GLY 103 H -0.02 0.03 -0.61 -0.55 8.43 7.29 1u8wA1 GLY 103 HA2 -0.03 0.20 0.16 -0.51 4.01 3.82 1u8wA1 GLY 103 HA3 -0.05 0.13 -0.09 -0.51 4.01 3.48 1u8wA1 ASP 104 H -0.18 0.44 -0.18 -0.55 8.40 7.94 1u8wA1 ASP 104 HA -0.26 0.12 0.68 -0.75 4.63 4.42 1u8wA1 ASP 104 HB2 -0.96 0.07 0.06 -0.04 2.71 1.84 1u8wA1 ASP 104 HB3 -0.78 -0.05 0.06 -0.04 2.70 1.89 1u8wA1 PHE 105 H -0.05 0.33 -0.11 -0.55 8.34 7.97 1u8wA1 PHE 105 HA 0.01 0.24 1.10 -0.75 4.62 5.21 1u8wA1 PHE 105 HB2 0.02 -0.01 -0.05 -0.04 3.15 3.07 1u8wA1 PHE 105 HB3 0.02 -0.06 0.02 -0.04 3.06 3.00 1u8wA1 PHE 105 HD2 0.01 0.06 -0.02 -0.04 7.28 7.29 1u8wA1 PHE 105 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1u8wA1 PHE 105 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.19 1u8wA1 ALA 106 H 0.09 0.44 0.12 -0.55 8.40 8.50 1u8wA1 ALA 106 HA 0.08 0.11 0.98 -0.75 4.34 4.76 1u8wA1 ALA 106 HB3 0.07 -0.01 0.02 -0.04 1.41 1.45 1u8wA1 ILE 107 H 0.04 -0.02 0.18 -0.55 8.25 7.90 1u8wA1 ILE 107 HA 0.02 0.34 0.89 -0.75 4.18 4.68 1u8wA1 ILE 107 HB 0.02 -0.10 0.08 -0.04 1.89 1.84 1u8wA1 ILE 107 HG12 0.01 0.11 -0.17 -0.04 1.49 1.41 1u8wA1 ILE 107 HG13 0.03 0.03 -0.34 -0.04 1.21 0.90 1u8wA1 ILE 107 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1u8wA1 ILE 107 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1u8wA1 ASP 108 H 0.02 0.08 0.16 -0.55 8.40 8.11 1u8wA1 ASP 108 HA -0.00 0.17 0.76 -0.75 4.63 4.80 1u8wA1 ASP 108 HB2 -0.00 0.09 0.08 -0.04 2.71 2.84 1u8wA1 ASP 108 HB3 -0.02 -0.06 0.08 -0.04 2.70 2.65 1u8wA1 ILE 109 H -0.01 0.19 0.17 -0.55 8.25 8.05 1u8wA1 ILE 109 HA 0.01 0.23 0.41 -0.75 4.18 4.07 1u8wA1 ILE 109 HB -0.00 -0.01 0.17 -0.04 1.89 2.00 1u8wA1 ILE 109 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 1u8wA1 ILE 109 HG13 0.01 0.25 0.15 -0.04 1.21 1.57 1u8wA1 ILE 109 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1u8wA1 ILE 109 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.79 1u8wA1 GLY 110 H -0.05 -0.00 -0.40 -0.55 8.43 7.44 1u8wA1 GLY 110 HA2 -0.11 0.18 0.61 -0.51 4.01 4.17 1u8wA1 GLY 110 HA3 -0.15 0.01 0.24 -0.51 4.01 3.59 1u8wA1 ARG 111 H -0.02 0.44 -0.44 -0.55 8.46 7.88 1u8wA1 ARG 111 HA 0.06 0.13 0.69 -0.75 4.34 4.47 1u8wA1 ARG 111 HB2 0.00 -0.06 0.17 -0.04 1.90 1.97 1u8wA1 ARG 111 HB3 0.05 0.00 0.19 -0.04 1.80 2.00 1u8wA1 ARG 111 HG2 -0.13 -0.05 -0.42 -0.04 1.67 1.03 1u8wA1 ARG 111 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.58 1u8wA1 ARG 111 HD2 0.02 0.02 -0.00 -0.04 3.22 3.22 1u8wA1 ARG 111 HD3 0.09 -0.08 0.06 -0.04 3.22 3.25 1u8wA1 ASN 112 H 0.10 0.22 -0.28 -0.55 8.53 8.02 1u8wA1 ASN 112 HA 0.07 0.17 0.64 -0.75 4.76 4.88 1u8wA1 ASN 112 HB2 0.07 0.05 0.21 -0.04 2.88 3.16 1u8wA1 ASN 112 HB3 0.05 0.06 0.09 -0.04 2.79 2.95 1u8wA1 ASN 112 HD21 0.11 -0.08 0.06 -0.04 7.03 7.07 1u8wA1 ASN 112 HD22 0.07 0.09 0.13 -0.04 7.74 7.98 1u8wA1 VAL 113 H 0.11 0.11 -0.68 -0.55 8.24 7.23 1u8wA1 VAL 113 HA 0.08 -0.15 0.30 -0.75 4.13 3.60 1u8wA1 VAL 113 HB 0.09 0.14 -0.21 -0.04 2.12 2.10 1u8wA1 VAL 113 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1u8wA1 VAL 113 HG23 0.10 0.02 -0.22 -0.04 0.95 0.81 1u8wA1 ILE 114 H 0.08 0.84 0.51 -0.55 8.25 9.13 1u8wA1 ILE 114 HA 0.04 0.07 1.09 -0.75 4.18 4.62 1u8wA1 ILE 114 HB -0.00 0.02 0.12 -0.04 1.89 1.98 1u8wA1 ILE 114 HG12 0.07 -0.03 0.01 -0.04 1.49 1.49 1u8wA1 ILE 114 HG13 0.05 0.05 -0.17 -0.04 1.21 1.11 1u8wA1 ILE 114 HG23 0.02 -0.04 -0.16 -0.04 0.93 0.71 1u8wA1 ILE 114 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.84 1u8wA1 HIS 115 H 0.00 0.53 0.37 -0.55 8.41 8.77 1u8wA1 HIS 115 HA 0.04 0.17 0.82 -0.75 4.63 4.91 1u8wA1 HIS 115 HB2 0.08 0.04 -0.07 -0.04 3.26 3.27 1u8wA1 HIS 115 HB3 -0.06 0.00 0.03 -0.04 3.20 3.13 1u8wA1 HIS 115 HD2 -0.12 -0.06 -0.28 -0.04 6.97 6.47 1u8wA1 HIS 115 HE1 0.16 -0.06 -0.14 -0.04 7.75 7.67 1u8wA1 GLY 116 H -0.51 0.31 0.17 -0.55 8.43 7.86 1u8wA1 GLY 116 HA2 -0.42 0.33 0.91 -0.51 4.01 4.32 1u8wA1 GLY 116 HA3 -0.21 0.05 0.27 -0.51 4.01 3.61 1u8wA1 SER 117 H -0.10 0.34 0.25 -0.55 8.46 8.40 1u8wA1 SER 117 HA 0.12 0.03 0.44 -0.75 4.49 4.34 1u8wA1 SER 117 HB2 0.06 -0.04 0.19 -0.04 3.95 4.12 1u8wA1 SER 117 HB3 0.10 -0.07 0.02 -0.04 3.93 3.93 1u8wA1 ASP 118 H 0.10 0.07 0.21 -0.55 8.40 8.24 1u8wA1 ASP 118 HA 0.03 0.27 0.68 -0.75 4.63 4.86 1u8wA1 ASP 118 HB2 0.05 0.01 0.13 -0.04 2.71 2.86 1u8wA1 ASP 118 HB3 0.07 0.09 0.12 -0.04 2.70 2.94 1u8wA1 SER 119 H 0.06 0.09 0.01 -0.55 8.46 8.08 1u8wA1 SER 119 HA 0.03 0.25 0.62 -0.75 4.49 4.64 1u8wA1 SER 119 HB2 0.03 -0.00 0.18 -0.04 3.95 4.12 1u8wA1 SER 119 HB3 0.04 0.20 -0.20 -0.04 3.93 3.92 1u8wA1 VAL 120 H 0.03 0.25 0.18 -0.55 8.24 8.14 1u8wA1 VAL 120 HA 0.04 0.17 0.53 -0.75 4.13 4.11 1u8wA1 VAL 120 HB 0.03 -0.01 0.21 -0.04 2.12 2.31 1u8wA1 VAL 120 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 1u8wA1 VAL 120 HG23 0.02 0.02 0.09 -0.04 0.95 1.05 1u8wA1 GLU 121 H 0.03 0.14 0.04 -0.55 8.60 8.27 1u8wA1 GLU 121 HA 0.03 0.16 0.44 -0.75 4.29 4.17 1u8wA1 GLU 121 HB2 0.03 0.09 0.10 -0.04 2.09 2.26 1u8wA1 GLU 121 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 1u8wA1 GLU 121 HG2 0.03 -0.08 0.03 -0.04 2.34 2.28 1u8wA1 GLU 121 HG3 0.04 0.04 -0.26 -0.04 2.34 2.11 1u8wA1 SER 122 H 0.05 -0.05 -0.54 -0.55 8.46 7.38 1u8wA1 SER 122 HA 0.07 0.14 0.45 -0.75 4.49 4.39 1u8wA1 SER 122 HB2 0.06 -0.01 0.07 -0.04 3.95 4.04 1u8wA1 SER 122 HB3 0.08 -0.09 0.15 -0.04 3.93 4.03 1u8wA1 ALA 123 H 0.07 0.50 -0.07 -0.55 8.40 8.35 1u8wA1 ALA 123 HA 0.15 -0.03 0.52 -0.75 4.34 4.23 1u8wA1 ALA 123 HB3 0.08 0.02 0.24 -0.04 1.41 1.71 1u8wA1 ARG 124 H 0.06 0.33 -0.26 -0.55 8.46 8.03 1u8wA1 ARG 124 HA 0.05 0.07 0.43 -0.75 4.34 4.14 1u8wA1 ARG 124 HB2 0.04 0.08 0.20 -0.04 1.90 2.17 1u8wA1 ARG 124 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 1u8wA1 ARG 124 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 1u8wA1 ARG 124 HG3 0.04 0.17 0.09 -0.04 1.67 1.92 1u8wA1 ARG 124 HD2 0.03 -0.09 -0.01 -0.04 3.22 3.10 1u8wA1 ARG 124 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1u8wA1 LYS 125 H 0.05 0.44 -0.10 -0.55 8.42 8.26 1u8wA1 LYS 125 HA 0.03 0.05 0.40 -0.75 4.32 4.04 1u8wA1 LYS 125 HB2 0.03 -0.00 0.13 -0.04 1.87 1.99 1u8wA1 LYS 125 HB3 0.06 0.05 0.19 -0.04 1.79 2.05 1u8wA1 LYS 125 HG2 0.02 0.02 -0.28 -0.04 1.46 1.18 1u8wA1 LYS 125 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1u8wA1 LYS 125 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 1u8wA1 LYS 125 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1u8wA1 LYS 125 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.96 1u8wA1 LYS 125 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1u8wA1 GLU 126 H 0.09 0.48 -0.11 -0.55 8.60 8.51 1u8wA1 GLU 126 HA 0.12 0.04 0.38 -0.75 4.29 4.07 1u8wA1 GLU 126 HB2 0.14 0.02 0.20 -0.04 2.09 2.41 1u8wA1 GLU 126 HB3 -0.23 -0.03 -0.03 -0.04 1.99 1.66 1u8wA1 GLU 126 HG2 0.29 0.02 0.02 -0.04 2.34 2.64 1u8wA1 GLU 126 HG3 0.17 0.02 0.09 -0.04 2.34 2.58 1u8wA1 ILE 127 H 0.07 0.63 -0.20 -0.55 8.25 8.20 1u8wA1 ILE 127 HA 0.18 0.01 0.36 -0.75 4.18 3.98 1u8wA1 ILE 127 HB 0.08 0.09 0.08 -0.04 1.89 2.10 1u8wA1 ILE 127 HG12 0.20 -0.02 -0.12 -0.04 1.49 1.51 1u8wA1 ILE 127 HG13 0.17 0.01 -0.04 -0.04 1.21 1.31 1u8wA1 ILE 127 HG23 0.08 0.00 -0.23 -0.04 0.93 0.74 1u8wA1 ILE 127 HD13 0.06 -0.02 -0.31 -0.04 0.88 0.56 1u8wA1 ALA 128 H 0.07 0.48 -0.21 -0.55 8.40 8.20 1u8wA1 ALA 128 HA 0.09 0.11 0.30 -0.75 4.34 4.09 1u8wA1 ALA 128 HB3 0.04 0.00 0.06 -0.04 1.41 1.46 1u8wA1 LEU 129 H 0.04 0.44 -0.21 -0.55 8.37 8.10 1u8wA1 LEU 129 HA -0.07 0.02 0.40 -0.75 4.35 3.96 1u8wA1 LEU 129 HB2 -0.12 -0.03 0.04 -0.04 1.64 1.49 1u8wA1 LEU 129 HB3 -0.01 0.07 0.12 -0.04 1.64 1.78 1u8wA1 LEU 129 HG -0.92 0.02 -0.35 -0.04 1.64 0.34 1u8wA1 LEU 129 HD13 -0.62 -0.02 -0.03 -0.04 0.93 0.22 1u8wA1 LEU 129 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.33 1u8wA1 TRP 130 H 0.22 0.54 -0.11 -0.55 7.97 8.07 1u8wA1 TRP 130 HA 0.07 0.06 0.55 -0.75 4.62 4.55 1u8wA1 TRP 130 HB2 -0.39 0.09 0.01 -0.04 3.23 2.89 1u8wA1 TRP 130 HB3 -0.40 -0.07 -0.03 -0.04 3.23 2.69 1u8wA1 TRP 130 HD1 -0.51 0.29 0.10 -0.04 7.22 7.06 1u8wA1 TRP 130 HE1 -0.48 -0.02 -0.06 -0.04 10.20 9.60 1u8wA1 TRP 130 HE3 -0.13 0.01 -0.06 -0.04 7.59 7.37 1u8wA1 TRP 130 HZ2 -0.71 -0.01 -0.10 -0.04 7.44 6.57 1u8wA1 TRP 130 HZ3 -0.10 0.01 -0.13 -0.04 7.13 6.87 1u8wA1 TRP 130 HH2 -0.06 0.03 -0.10 -0.04 7.19 7.02 1u8wA1 PHE 131 H 0.25 0.48 -0.41 -0.55 8.34 8.10 1u8wA1 PHE 131 HA 0.08 0.14 0.85 -0.75 4.62 4.94 1u8wA1 PHE 131 HB2 0.08 0.15 0.06 -0.04 3.15 3.39 1u8wA1 PHE 131 HB3 0.06 0.01 0.03 -0.04 3.06 3.12 1u8wA1 PHE 131 HD2 0.11 0.04 -0.12 -0.04 7.28 7.26 1u8wA1 PHE 131 HE2 0.25 -0.05 -0.24 -0.04 7.38 7.30 1u8wA1 PHE 131 HZ 0.08 0.07 -0.69 -0.04 7.32 6.74 1u8wA1 PRO 132 HA 0.06 0.12 0.43 -0.51 4.44 4.54 1u8wA1 PRO 132 HB2 0.02 -0.05 0.02 -0.04 2.28 2.23 1u8wA1 PRO 132 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1u8wA1 PRO 132 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.96 1u8wA1 PRO 132 HG3 0.02 0.18 0.06 -0.04 2.03 2.25 1u8wA1 PRO 132 HD2 -0.01 0.03 -0.04 -0.04 3.68 3.62 1u8wA1 PRO 132 HD3 0.01 0.15 -0.72 -0.04 3.65 3.05 1u8wA1 ASP 133 H 0.08 0.09 -0.25 -0.55 8.40 7.78 1u8wA1 ASP 133 HA 0.04 0.04 0.42 -0.75 4.63 4.38 1u8wA1 ASP 133 HB2 0.09 0.06 -0.03 -0.04 2.71 2.79 1u8wA1 ASP 133 HB3 0.05 -0.01 0.08 -0.04 2.70 2.78 1u8wA1 GLY 134 H 0.13 0.48 -0.52 -0.55 8.43 7.97 1u8wA1 GLY 134 HA2 0.06 0.00 0.27 -0.51 4.01 3.84 1u8wA1 GLY 134 HA3 0.04 0.12 0.65 -0.51 4.01 4.31 1u8wA1 PRO 135 HA -0.10 0.19 0.64 -0.51 4.44 4.67 1u8wA1 PRO 135 HB2 -0.04 0.05 -0.10 -0.04 2.28 2.15 1u8wA1 PRO 135 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.88 1u8wA1 PRO 135 HG2 -0.00 0.00 -0.02 -0.04 2.03 1.97 1u8wA1 PRO 135 HG3 -0.01 -0.00 0.00 -0.04 2.03 1.97 1u8wA1 PRO 135 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1u8wA1 PRO 135 HD3 0.01 0.09 0.13 -0.04 3.65 3.83 1u8wA1 VAL 136 H -0.04 0.72 0.31 -0.55 8.24 8.69 1u8wA1 VAL 136 HA 0.04 0.09 0.71 -0.75 4.13 4.21 1u8wA1 VAL 136 HB 0.04 -0.03 0.13 -0.04 2.12 2.22 1u8wA1 VAL 136 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1u8wA1 VAL 136 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1u8wA1 ASN 137 H 0.07 0.19 0.09 -0.55 8.53 8.34 1u8wA1 ASN 137 HA 0.09 0.16 0.88 -0.75 4.76 5.14 1u8wA1 ASN 137 HB2 0.04 -0.01 0.10 -0.04 2.88 2.98 1u8wA1 ASN 137 HB3 0.02 -0.01 -0.06 -0.04 2.79 2.69 1u8wA1 ASN 137 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 1u8wA1 ASN 137 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1u8wA1 TRP 138 H -0.04 0.35 0.23 -0.55 7.97 7.96 1u8wA1 TRP 138 HA -0.02 0.09 0.56 -0.75 4.62 4.50 1u8wA1 TRP 138 HB2 -0.00 -0.02 0.06 -0.04 3.23 3.22 1u8wA1 TRP 138 HB3 -0.02 0.09 -0.17 -0.04 3.23 3.10 1u8wA1 TRP 138 HD1 -0.05 0.11 -0.22 -0.04 7.22 7.02 1u8wA1 TRP 138 HE1 -0.08 0.59 0.07 -0.04 10.20 10.74 1u8wA1 TRP 138 HE3 0.02 0.12 -0.24 -0.04 7.59 7.46 1u8wA1 TRP 138 HZ2 0.02 -0.08 0.06 -0.04 7.44 7.39 1u8wA1 TRP 138 HZ3 0.06 -0.08 -0.05 -0.04 7.13 7.01 1u8wA1 TRP 138 HH2 0.08 0.01 -0.01 -0.04 7.19 7.23 1u8wA1 GLN 139 H 0.20 0.19 0.14 -0.55 8.47 8.46 1u8wA1 GLN 139 HA -0.27 0.18 0.97 -0.75 4.36 4.48 1u8wA1 GLN 139 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1u8wA1 GLN 139 HB3 -0.10 0.06 -0.00 -0.04 2.02 1.94 1u8wA1 GLN 139 HG2 -0.14 0.03 -0.04 -0.04 2.40 2.22 1u8wA1 GLN 139 HG3 -0.09 0.00 -0.33 -0.04 2.39 1.92 1u8wA1 GLN 139 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 1u8wA1 GLN 139 HE22 -0.01 -0.01 -0.16 -0.04 7.69 7.47 1u8wA1 SER 140 H -0.23 0.18 0.16 -0.55 8.46 8.03 1u8wA1 SER 140 HA 0.21 0.15 0.71 -0.75 4.49 4.80 1u8wA1 SER 140 HB2 -0.32 0.12 0.06 -0.04 3.95 3.77 1u8wA1 SER 140 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 1u8wA1 SER 141 H 0.19 0.22 0.19 -0.55 8.46 8.51 1u8wA1 SER 141 HA 0.11 0.17 0.59 -0.75 4.49 4.61 1u8wA1 SER 141 HB2 0.13 0.03 0.14 -0.04 3.95 4.21 1u8wA1 SER 141 HB3 0.12 0.04 0.11 -0.04 3.93 4.15 1u8wA1 VAL 142 H 0.17 0.04 -0.26 -0.55 8.24 7.64 1u8wA1 VAL 142 HA 0.31 0.19 0.66 -0.75 4.13 4.53 1u8wA1 VAL 142 HB 0.15 0.06 -0.04 -0.04 2.12 2.26 1u8wA1 VAL 142 HG13 0.16 0.02 0.04 -0.04 0.97 1.14 1u8wA1 VAL 142 HG23 0.15 -0.01 -0.02 -0.04 0.95 1.03 1u8wA1 HIS 143 H 0.20 0.20 -0.45 -0.55 8.41 7.82 1u8wA1 HIS 143 HA 0.14 0.06 0.35 -0.75 4.63 4.42 1u8wA1 HIS 143 HB2 -0.01 -0.06 0.16 -0.04 3.26 3.31 1u8wA1 HIS 143 HB3 -0.01 0.11 0.10 -0.04 3.20 3.35 1u8wA1 HIS 143 HD2 -0.13 0.00 0.05 -0.04 6.97 6.84 1u8wA1 HIS 143 HE1 -0.13 0.07 -0.09 -0.04 7.75 7.56 1u8wA1 PRO 144 HA -0.09 0.09 0.47 -0.51 4.44 4.40 1u8wA1 PRO 144 HB2 -0.59 0.02 0.03 -0.04 2.28 1.70 1u8wA1 PRO 144 HB3 -0.15 -0.03 0.07 -0.04 2.02 1.87 1u8wA1 PRO 144 HG2 -0.29 0.08 -0.08 -0.04 2.03 1.70 1u8wA1 PRO 144 HG3 -0.08 0.02 0.01 -0.04 2.03 1.94 1u8wA1 PRO 144 HD2 0.12 0.07 -0.42 -0.04 3.68 3.41 1u8wA1 PRO 144 HD3 0.09 0.09 0.01 -0.04 3.65 3.80 1u8wA1 TRP 145 H 0.06 0.44 -0.55 -0.55 7.97 7.38 1u8wA1 TRP 145 HA -0.01 0.17 0.88 -0.75 4.62 4.90 1u8wA1 TRP 145 HB2 0.00 0.11 0.09 -0.04 3.23 3.39 1u8wA1 TRP 145 HB3 -0.02 -0.03 0.13 -0.04 3.23 3.27 1u8wA1 TRP 145 HD1 0.03 0.03 0.01 -0.04 7.22 7.26 1u8wA1 TRP 145 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.14 1u8wA1 TRP 145 HE3 -0.01 0.04 0.06 -0.04 7.59 7.63 1u8wA1 TRP 145 HZ2 0.01 -0.03 -0.02 -0.04 7.44 7.36 1u8wA1 TRP 145 HZ3 -0.00 -0.03 0.01 -0.04 7.13 7.07 1u8wA1 TRP 145 HH2 0.00 -0.04 -0.01 -0.04 7.19 7.11 1u8wA1 VAL 146 H -0.01 0.28 -0.04 -0.55 8.24 7.92 1u8wA1 VAL 146 HA -0.11 0.17 0.89 -0.75 4.13 4.32 1u8wA1 VAL 146 HB -0.06 -0.03 0.11 -0.04 2.12 2.10 1u8wA1 VAL 146 HG13 -0.43 0.01 0.05 -0.04 0.97 0.56 1u8wA1 VAL 146 HG23 0.02 0.05 -0.08 -0.04 0.95 0.90 1u8wA1 TYR 147 H -0.09 0.37 0.11 -0.55 8.29 8.13 1u8wA1 TYR 147 HA -0.11 0.15 0.93 -0.75 4.56 4.78 1u8wA1 TYR 147 HB2 -0.40 0.02 0.00 -0.04 3.06 2.64 1u8wA1 TYR 147 HB3 -0.11 0.07 0.09 -0.04 2.98 2.99 1u8wA1 TYR 147 HD2 -0.37 0.01 0.04 -0.04 7.15 6.79 1u8wA1 TYR 147 HE2 -0.05 -0.02 0.05 -0.04 6.85 6.79 1u8wA1 GLU 148 H 0.06 0.11 0.16 -0.55 8.60 8.38 1u8wA1 GLU 148 HA -0.04 0.17 0.69 -0.75 4.29 4.35 1u8wA1 GLU 148 HB2 0.02 -0.02 0.09 -0.04 2.09 2.13 1u8wA1 GLU 148 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1u8wA1 GLU 148 HG2 -0.02 0.07 -0.02 -0.04 2.34 2.32 1u8wA1 GLU 148 HG3 -0.02 0.01 0.00 -0.04 2.34 2.29 1u8wA1 THR 149 H -0.05 0.14 0.06 -0.55 8.28 7.89 1u8wA1 THR 149 HA -0.03 0.04 0.19 -0.75 4.39 3.84 1u8wA1 THR 149 HB 0.01 0.18 0.02 -0.04 4.32 4.48 1u8wA1 THR 149 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19